TDR Targets

Basic information

Technical information

TDR Targets ID: 1458591
Name: [1-[(2-fluorophenyl)amino]-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
MW: 355.323 | Formula: C17H14FN5O3
H donors: 1 H acceptors: 5 LogP: 2.48 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(OC(=O)c1cccc(c1)n1cnnn1)C)Nc1ccccc1F
InChi: 1S/C17H14FN5O3/c1-11(16(24)20-15-8-3-2-7-14(15)18)26-17(25)12-5-4-6-13(9-12)23-10-19-21-22-23/h2-11H,1H3,(H,20,24)
InChiKey: KJDWOBINXSBOPU-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

[2-[(2-fluorophenyl)amino]-1-methyl-2-oxo-ethyl] 3-(tetrazol-1-yl)benzoate
3-(1-tetrazolyl)benzoic acid [2-[(2-fluorophenyl)amino]-1-methyl-2-oxoethyl] ester
3-(tetrazol-1-yl)benzoic acid [2-[(2-fluorophenyl)amino]-2-keto-1-methyl-ethyl] ester
[1-[(2-fluorophenyl)amino]-1-oxo-propan-2-yl] 3-(1,2,3,4-tetrazol-1-yl)benzoate
T5509812

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 3	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0049	0.0133
Schistosoma mansoni	carbonic anhydrase-related	0.0235	0.5278	0.5255
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.005	0.0888	0.1384
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.005	0.0888	0.1384
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0888	0.0844
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0049	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0306	0.6972	0.6957
Brugia malayi	hypothetical protein	0.0182	0.404	0.4011
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0166	0.3653	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0433	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	1
Brugia malayi	Probable ClpP-like protease	0.0078	0.1544	0.1502
Toxoplasma gondii	hypothetical protein	0.0027	0.0335	0.0548
Schistosoma mansoni	hypothetical protein	0.0235	0.5278	0.5255
Mycobacterium ulcerans	glutaminase	0.027	0.6116	1
Schistosoma mansoni	carbonic anhydrase-related	0.0235	0.5278	0.5255
Echinococcus granulosus	carbonic anhydrase II	0.0433	1	1
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0888	0.0844
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.005	0.0888	0.2432
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0888	0.0844
Onchocerca volvulus		0.0166	0.3653	0.7452
Mycobacterium tuberculosis	Hypothetical protein	0.0079	0.158	0.4326
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0588	0.0542
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0433	1	1
Brugia malayi	hypothetical protein	0.0079	0.158	0.1539
Loa Loa (eye worm)	hypothetical protein	0.0235	0.5278	0.5255
Echinococcus multilocularis	muscleblind protein 1	0.0306	0.6972	0.6957
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0166	0.3653	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1544	0.2859
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.1544	0.2859
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.3622
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0588	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0588	0.0542
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.084	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0588	0.0542
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0015	0.0049	0.0133
Echinococcus multilocularis	carbonic anhydrase	0.0235	0.5278	0.5255
Entamoeba histolytica	acyl-coA synthetase, putative	0.005	0.0888	1
Trichomonas vaginalis	glutaminase, putative	0.027	0.6116	1
Echinococcus multilocularis	carbonic anhydrase II	0.0433	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0235	0.5278	0.5255
Echinococcus granulosus	muscleblind protein	0.0306	0.6972	0.6957
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0235	0.5278	0.5255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.084	0.0795
Schistosoma mansoni	carbonic anhydrase	0.0235	0.5278	0.5255
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0588	0.0542
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0035	0.0539	0.1476
Plasmodium vivax	acyl-CoA synthetase, putative	0.0037	0.0588	0.1496
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.3622
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.6893
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0888	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0888	0.0844
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0015	0.0049	0.0133
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.005	0.0888	0.233
Echinococcus granulosus	carbonic anhydrase	0.0235	0.5278	0.5255
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1544	0.1502
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.0908	0.2487
Schistosoma mansoni	carbonic anhydrase-related	0.0235	0.5278	0.5255
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0888	0.0844
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0433	1	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0888	0.0844
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.084	0.0795
Echinococcus multilocularis	carbonic anhydrase	0.0235	0.5278	0.5255
Loa Loa (eye worm)	glutaminase 2	0.027	0.6116	0.6097
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.084	0.0795
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0037	0.0588	0.1609
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0888	0.0844
Loa Loa (eye worm)	hypothetical protein	0.0218	0.4885	0.486
Entamoeba histolytica	acyl-CoA synthetase, putative	0.005	0.0888	1
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0027	0.0335	0.0794
Echinococcus granulosus	carbonic anhydrase	0.0235	0.5278	0.5255
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0037	0.0588	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0235	0.5278	0.5255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.084	0.0795
Onchocerca volvulus		0.005	0.0888	0.1737
Brugia malayi	glutaminase DH11.1	0.027	0.6116	0.6097
Echinococcus multilocularis	muscleblind protein	0.0306	0.6972	0.6957
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.1544	0.4148
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.0908	0.0864
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0027	0.0335	0.0794
Brugia malayi	N-terminal motif family protein	0.0218	0.4885	0.486
Brugia malayi	thymidylate synthase	0.0166	0.3653	0.3622
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0015	0.0049	0.0133
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0035	0.0539	0.1476
Loa Loa (eye worm)	hypothetical protein	0.0306	0.6972	0.6957
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.005	0.0888	0.1384
Loa Loa (eye worm)	carbonic anhydrase 3	0.0433	1	1
Echinococcus granulosus	thymidylate synthase	0.0166	0.3653	0.3622
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.0908	0.2487
Loa Loa (eye worm)	hypothetical protein	0.0182	0.404	0.4011
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0015	0.0049	0.0133
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.3622
Loa Loa (eye worm)	glutaminase	0.027	0.6116	0.6097
Trypanosoma brucei	carbonic anhydrase-like protein	0.0433	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0079	0.158	0.1539
Plasmodium falciparum	carbonic anhydrase	0.0235	0.5278	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.3622
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0433	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.005	0.0888	0.0844
Schistosoma mansoni	glutaminase	0.027	0.6116	0.6097
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.1544	0.4148
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.084	0.0795
Brugia malayi	Muscleblind-like protein	0.0306	0.6972	0.6957
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0035	0.0539	0.1476
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0049	0.0133
Echinococcus multilocularis	thymidylate synthase	0.0166	0.3653	0.3622
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.4885	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.084	0.0795
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0235	0.5278	0.5255
Toxoplasma gondii	hypothetical protein	0.0235	0.5278	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0015	0.0049	0.0133
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0015	0.0049	0.0133
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.084	0.0795
Echinococcus granulosus	carbonic anhydrase	0.0235	0.5278	0.5255
Loa Loa (eye worm)	hypothetical protein	0.005	0.0888	0.0844
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0433	1	1
Onchocerca volvulus		0.0182	0.404	0.8253
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.0908	0.0864
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0433	1	1
Leishmania major	carbonic anhydrase-like protein	0.0433	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0235	0.5278	0.5255
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.158	0.2524
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0235	0.5278	0.5255
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0888	0.1384
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.1544	0.1502
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	0.2464
Loa Loa (eye worm)	hypothetical protein	0.0235	0.5278	0.5255
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0166	0.3653	1
Mycobacterium ulcerans	hypothetical protein	0.005	0.0888	0.1384
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.1544	0.1502
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.005	0.0888	0.2432
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0015	0.0049	0.0133
Mycobacterium ulcerans	thymidylate synthase	0.0166	0.3653	0.594
Loa Loa (eye worm)	thymidylate synthase	0.0166	0.3653	0.3622
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.1544	0.1502
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0235	0.5278	0.5255
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0027	0.0335	0.0548
Plasmodium falciparum	acyl-CoA synthetase	0.0037	0.0588	0.1031
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0235	0.5278	0.5255
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.005	0.0888	0.1384
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.005	0.0888	0.233
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.0908	0.2386
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0166	0.3653	0.6893
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0888	0.1384
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.084	0.0795
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.1544	0.2464
Mycobacterium ulcerans	acyl-CoA synthetase	0.005	0.0888	0.1384
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0015	0.0049	0.0133
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0035	0.0539	0.1476

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1611462

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1458591